3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoroethoxy)ethoxy]-ethoxy}ethyl)-1H-1,2,3-triazol-4-ylmethoxy]-4,5-dimethoxybenzyl}-5-hydroxy-5-(4-methoxyphenyl)-5H-furan-2-one

ID: ALA1672881

PubChem CID: 51003307

Max Phase: Preclinical

Molecular Formula: C38H42FN3O12

Molecular Weight: 751.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCc3cn(CCOCCOCCOCCF)nn3)c2)cc1

Standard InChI:  InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-23-28-22-42(41-40-28)11-13-49-15-17-50-16-14-48-12-10-39/h4-9,19-22,44H,10-18,23-24H2,1-3H3

Standard InChI Key:  MNTUQBKGVBUMOH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1672881

   3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoroethoxy)ethoxy]-ethoxy}ethyl)-1H-1,2,3-triazol-4-ylmethoxy]-4,5-dimethoxybenzyl}-5-hydroxy-5-(4-methoxyphenyl)-5H-furan-2-one

2. Alternative Forms:

   

   ALA1672881

   3-(1,3-benzodioxol-5-yl)-4-[[3-[[1-[2-[2-[2-(2-(18F)fluoranylethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 751.76

Molecular Weight (Monoisotopic): 751.2753

AlogP: 4.03

#Rotatable Bonds: 21

Polar Surface Area: 160.31

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.56

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: -0.27

References

1. Michel K, Büther K, Law MP, Wagner S, Schober O, Hermann S, Schäfers M, Riemann B, Höltke C, Kopka K..  (2011)  Development and evaluation of endothelin-A receptor (radio)ligands for positron emission tomography.,  54  (4): [PMID:21275367] [10.1021/jm101110w]

Source

Source(1):

• Scientific Literature